1-cyano(13C)guanidine

• ChemBase ID: 135177
• Molecular Formular: C2H4N4
• Molecular Mass: 86.06526968
• Monoisotopic Mass: 86.05030582
• SMILES: [13C](#N)N[13C](=N)N
• Canonical SMILES: N[13C](=N)N[13C]#N
• InChI: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)/i1+1,2+1
• InChIKey: QGBSISYHAICWAH-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano(^1^3C)guanidine
• IUPAC Traditional name: 1-cyano(^1^3C)guanidine
• Synonyms: Dicyanodiamide-13C2; 二氰二氨-13C2

Database IDs

• PubChem SID: 162229452
• PubChem CID: 57959726

CALCULATED PROPERTIES

• Acid pKa: 10.006445
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.369607
• LogD (pH = 7.4): -2.650469
• Log P: -0.9787131
• Molar Refractivity: 31.5923 cm^3
• Polarizability: 7.347282 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 86.05 by atom % calculation
• Linear Formula: H2N13C(=NH)NH13CN

DETAILS

Sigma Aldrich - 604542

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.